2-(2-aminopyrimidin-5-yl)ethynyl thiohypoiodite

C6H4IN3S — CID 153387426

IUPAC2-(2-aminopyrimidin-5-yl)ethynyl thiohypoiodite
SMILESNc1ncc(C#CSI)cn1
InChIInChI=1S/C6H4IN3S/c7-11-2-1-5-3-9-6(8)10-4-5/h3-4H,(H2,8,9,10)
InChIKeyHCCHDZRXRIQIMC-UHFFFAOYSA-N
MW277.09 g/mol
LogP1.45
Rot. Bonds

About 2-(2-aminopyrimidin-5-yl)ethynyl thiohypoiodite

2-(2-aminopyrimidin-5-yl)ethynyl thiohypoiodite (PubChem CID 153387426) has the molecular formula C6H4IN3S and a molecular weight of 277.09 g/mol. Its IUPAC name is 2-(2-aminopyrimidin-5-yl)ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-(2-aminopyrimidin-5-yl)ethynyl thiohypoiodite
PubChem CID153387426
Molecular FormulaC6H4IN3S
Molecular Weight277.09 g/mol
Exact Mass276.92
IUPAC Name2-(2-aminopyrimidin-5-yl)ethynyl thiohypoiodite
SMILESNc1ncc(C#CSI)cn1
InChIInChI=1S/C6H4IN3S/c7-11-2-1-5-3-9-6(8)10-4-5/h3-4H,(H2,8,9,10)
InChIKeyHCCHDZRXRIQIMC-UHFFFAOYSA-N
XLogP1.45
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.09
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopyrimidin-5-yl)ethynyl thiohypoiodite?
The IUPAC name of 2-(2-aminopyrimidin-5-yl)ethynyl thiohypoiodite (CID 153387426) is 2-(2-aminopyrimidin-5-yl)ethynyl thiohypoiodite.
What is the SMILES notation for 2-(2-aminopyrimidin-5-yl)ethynyl thiohypoiodite?
The canonical SMILES for 2-(2-aminopyrimidin-5-yl)ethynyl thiohypoiodite is Nc1ncc(C#CSI)cn1.
What is the InChIKey of 2-(2-aminopyrimidin-5-yl)ethynyl thiohypoiodite?
The InChIKey is HCCHDZRXRIQIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4IN3S/c7-11-2-1-5-3-9-6(8)10-4-5/h3-4H,(H2,8,9,10).
What are the key properties of 2-(2-aminopyrimidin-5-yl)ethynyl thiohypoiodite?
2-(2-aminopyrimidin-5-yl)ethynyl thiohypoiodite has a molecular weight of 277.09 g/mol, XLogP of 1.45, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopyrimidin-5-yl)ethynyl thiohypoiodite is sourced from PubChem (CID 153387426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).